Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
679
D0X4R4
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
3WZ8_1_k12
0
-2.2
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176
230838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2IMJ_1_k12
0
-2.9
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s181
P07511
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1RV4_1_k12
2
-5.4
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s757
Q8FXP1
[NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][Branch1][#Branch1][SH0][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][NH0][=NH0][Ring1][S]
CC(C)SC1NN=NN1c1ccccc1
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SAKDERAREILRGFKLNWMNLRDATGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAASQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV
5YAV_1_k12
2
-6.5
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s843
O14965
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@H1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][=CH0][Br...
N[C@H]1N[C@H](Nc2ccc(S(N)(=O)=O)cc2)NN1C(=O)c1c(F)cccc1F
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RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKP
5OBR_2_k12
1
-9.1
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753
Q5R4M0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNE...
6JVC_1_k12
0
-2.9
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753
O67648
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ADLGHQTLGSNDGWGAYSTGTTGGSKASSSNVYTVSNRNQLVSALGKETNTTPKIIYIKGTIDMNVDDNLKPLGLNDYKDPEYDLDKYLKAYDPSTWGKKEPSGTQEEARARSQKNQKARVMVDIPANTTIVGSGTNAKVVGGNFQIKSDNVIIRNIEFQDAYDYFPQWDPTDGSSGNWNSQYDNITINGGTHIWIDHCTFNDGSRPDSTSPKYYGRKYQHHDGQTDASNGANYITMSYNYYHDHDKSSIFGSSDSKTSDDGKLKITLHHNRYKNIVQRAPRVRFGQVHVYNNYYEGSTSSSSYPFSYAWGIGKSSKIYA...
5AMV_3_k12
0
-3.4
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174
Q08345
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6UKG_1_k12
0
-2.8
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444205
B9W4V6
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8AV5_1_k12
0
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s853
P12115
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5X6K_1_k12
1
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176
B0V8G0
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4FOP_2_k12
0
-3.1
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62551
B0SR19
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5RDF_3_k12
0
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2093
P50120
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3260010
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s410
Q74CT9
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78225628
Q92831
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OS(O)(O)CCNC1CCCCC1
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5LQR_1_k12
0
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68168
B0YN54
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][OH0][H][CH1][=CH1][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH3]
CCCCCC=CCC=CCCCCCCCCO
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2EVL_5_k12
1
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174
P31570
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HUT_1_k12
0
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4369116
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753
Q8JUX6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5WZU_2_k12
0
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311
Q9SJL9
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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LVKIGDLFNGRYHVIRKLGWGHFSTVWLSWDIQGKKFVAMKVVKSAEHYTETALDEIRLLKSVRNSDPNDPNREMVVQLLDDFKISGVNGTHICMVFEVLGHHLLKWIIKSNYQGLPLPCVKKIIQQVLQGLDYLHTKCRIIHTDIKPENILLSVNEQYIRRLAAEATVNPLEPKNAEKLKVKIADLGNACWVHKHFTEDIQTRQYRSLEVLIGSGYNTPADIWSTACMAFELATGDYLFEPHSGEEYTRDEDHIALIIELLGKVPRKLIVAGKYSKEFFTKKGDLKHITKLKPWGLFEVLVEKYEWSQEEAAGFTDFLL...
4WUA_1_k12
0
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s171
P07550
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Oc1ccc(-c2ccc(S(O)(O)Oc3ccc(Br)cc3)cc2-c2ccc(O)cc2)cc1
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SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
5TMQ_1_k12
1
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8200
P03952
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVDMRGVNFNVSKVSSVEECQKRCTNNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPED...
7QOX_3_k12
0
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753
D2PPM8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GLDSHELARLHELARHSHAVITRHQDAGGAYPAAPTFSAYRGYAWLRDGSFTAEGISRYGDVASAGRFHDWVDGVLRRRRGQVDDLLAAVDRGEVPSNEGMLPTRFTFDGNDGSDPWWDFQTDGYGMWLWSVVTHAARHGLDLERWRAGIDVAVDYLLAFWDRPCYDWWEEHVEHRHVSTLGAIHGGLVAVGTCAALRSAPWSAATLQVAARIRSLVSAEGVVDGHLVKWLGSSAVDGSLPACVVPFGLVPPDDDVAAMTRAAVAKDLDVDGGVHRFAADVYYGGGQWILLSALLGWNLAAAGDTAGALRHLRWIADQAD...
7C27_1_k12
0
-3
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s697
P40859
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6XLP_5_k12
2
-5.9
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s708
P0DTC1
[CH2][Branch2][Ring1][=Branch2][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][NH0][Branch1][C][H][CH2][Ring1][=Branch2][H][CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][OH0][H]
COC1=CNCC(C(=O)NCCNC(=O)C2NC=CC=C2O)=C1
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5SS0_1_k12
2
-6.6
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s640
P16234
[NH0][Branch2][Ring1][P][CH1][CH0][=CH1][CH0][Branch1][=C][CH0][=CH1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH1][NH0][Ring1][N][NH0][Branch1][C][H][CH2][NH0][Ring1][P][H][CH2][CH2][NH0][Branch2][Ring2][Branch2][CH1][NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Branch2][C@][Branch1][C][CH3][B...
CCN[C@](C)(C1=CNC(N2CCN(C3NCNn4cc(C5=CN(C)NC5)cc43)CC2)NC1)c1ccc(F)cc1
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8PQI_1_k12
1
-10.1
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8117
T2KPM5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3NQP_2_k12
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6503
O58456
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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2Q2J_1_k12
0
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s715
O26232
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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6B52_1_k12
1
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970
P0AC41
[CH0][=Branch1][C][=OH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)C(=O)O
MdKpLfPaVeRdEeFfDqAeVeVqIeGdAlGaGlAqGsMlRlAqAlLlQlIlSvQvSvGvQgTgCyAeLyLeSdKqVaFdPsTlRvSaHqTlVqSqAaQfGqGaIaTfVaAqLpGqNfTvHhErDdNaWlEvWlHvMlYvDlTqVcKlGlSqDqYvIqGfDfQpDaAqIqEvYlMlCnKrTcGqPnEvAlIvLvEvLlEvHvMlGpLqPqFaSdRaLaDaDdGdRpIpYdQgRgPgFgGdGrQdSfKfNaFaGaGsEhQpAgAtRrTgArAgArAfDrRgTnGsHsAsLsLsHvTsLsYvQvQsNcLvKvNsHvTrThIy...
MKLPVREFDAVVIGAGGAGMRAALQISQSGQTCALLSKVFPTRSHTVSAQGGITVALGNTHEDNWEWHMYDTVKGSDYIGDQDAIEYMCKTGPEAILELEHMGLPFSRLDDGRIYQRPFGGQSKNFGGEQAARTAAAADRTGHALLHTLYQQNLKNHTTIFSEWYALDLVKNQDGAVVGCTALCIETGEVVYFKARATVLATGGAGRIYQSTTNAHINTGDGVGMAIRAGVPVQDMEMWQFHPTGIAGAGVLVTEGCRGEGGYLLNKHGERFMERYAPNAKDLAGRDVVARSIMIEIREGRGCDGPWGPHAKLKLDHLGK...
1NEK_4_k12
2
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753
P05326
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MIVSILGAGAMGSALSVPLVDNGNEVRIWGTEFDTEILKSISAGREHPRLGVKLNGVEIFWPEQLEKCLENAEVVLLGVSTDGVLPVMSRILPYLKDQYIVLISKGLIDFDNSVLTVPEAVWRLKHDLRERTVAITGPAIAREVAKRMPTTVVFSSPSESSANKMKEIFETEYFGVEVTTDIIGTEITSALKNVYSIAIAWIRGYESRKNVEMSNAKGVIATRAINEMAELIEILGGDRETAFGLSGFGDLIATFRGGRNGMLGELLGKGLSIDEAMEELERRGVGVVEGYKTAEKAYRLSSKINADTKLLDSIYRVLYE...
1TXG_1_k12
0
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s329
P11309
[CH0][Branch1][N][CH1][CH1][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][S]
Oc1ccc(Cl)cc1C1C=CNN1
EdSvQqYkQaVwGdPdLwLpGdSaGdGlFqGaSiVwYtSwGiIaRgVvSvDpNrLfPtVkAiIkKgHkVdEfKpDvRsIqSpDaWwGdEdTvRiVdPgMvEvVvVvLlLlKvKlVlSqSpGpFdSfGqVaIwRhLfLpDdWkFdEdRdPpDtSiFiViLtIiLtEhRdPqEpPpVkQdDfLqFlDvFvIlTvEvRpGpAaLaQdElElLlAlRlSqFvFlWvQsVvLlEvAqVqRvHsCsHvNvCsGqVkLfHqRqDaIdKaDrErNqIwLmIaDnLlNqRqGlErLiKyLgIdDdFsGnSqGmAdLgLaKdDaTdVkYq...
ESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGETRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
3VBT_1_k12
1
-7.6
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s63
O05394
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
SdNdKdKlTvKcLlIqHpGfGfHdTaTaDdDpYpTpGrArVsTgThPdIqYpQpTdSaTaYdLdQaDpDdIvGpDhLgRpQvGpYtEgYgSpRlTlApNdPrTlRqSnSrVlEqSrVsIvAcTrLlElNvGaKdHtGkFaAkFfSqSaGaVvAvAvIvSvAlVlVvMvLvLdDaKaGqDaHeIeIeLeNaSqDqVaYaGlGvTnAvRcAcLvTpKpVpFcTvRvFrGrIyEhVyDdFhVfDnTqTlHpTvDvSsIvVvQvApIdRdPpTrTyKaMeLyFeIyEeTaPlShNpPpLqLrRrVgThDqIlKlKvSnAlEvIv...
SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQGYEYSRTANPTRSSVESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYGGTARALTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLRVTDIKKSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGGHSDVVAGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRMEQINRSVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAFEVKNTESAKQLIKATSYYTL...
7MDB_1_k12
2
-5.2
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444205
P06756
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
FdNqLwDdVpDpSdPwAdEkYaSfGdPdEfGpSqYlFwGfFlAaVkDdFwFeVaPqSpAvSdSlRaMiFwLiLkVtGwArPqKqAdNqTdTqQaPpGpIaVgEsGlGiQwVmLwKiCfDgWdSpSpTdRgRdCiQdPtIdEcFlDdAsTyGhNfRdDaYpAdKvDvDhPtLfEwFhKsShHsQqWrFwGrAnSyVwReSdKdQhDqKkIiLkAtCwArPlLqYiHwWgRqTaEpMpKgQgEdRtEfPrVlGiTkCmFwLmQdDgGdTpKdTiVaEiYgArPqClRqSaQnDqIdDdAqDlGaQsGrFhCqQsGkGpFlSe...
FNLDVDSPAEYSGPEGSYFGFAVDFFVPSASSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKSHQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDADGQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLATRTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGEQMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQ...
6OM2_1_k12
0
-4.3
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5288834
P15379
[CH3][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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5UZH_1_k12
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s48
P15559
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8RFM_1_k12
1
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25229539
P31224
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6ZO8_14_k12
2
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130387784
P03367
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6MWL_1_k12
1
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445184
Q04609
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6SGP_3_k12
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s533
Q9NS75
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5CAS_1_k12
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447053
A8AWU7
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6X3K_2_k12
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445395
B4F0B1
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4CQA_3_k12
1
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P02754
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5K06_1_k12
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155177768
Q03L77
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2J90_2_k12
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17472
P62168
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1G8I_3_k12
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64960
P29274
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145704692
Q13627
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O=c1ccccc2[nH]c3c(Cl)cccc3c12
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VYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKD...
6T6A_2_k12
1
-9.9
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753
P15468
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6A27_1_k12
0
-2.9
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753
Q81EJ6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KA0_1_k12
0
-3.2
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6503
P54991
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7E36_2_k12
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D3DFG8
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5ZR2_1_k12
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62551
P28901
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8DOS_1_k12
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s12
P85108
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][...
N[C@@H]1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
RdEaIeVaHeIeQqAwGdQlClGsNvQvIlGvAlKlFlWvEvVqIlScDvElHlGdIaDdPlTwGfSdYhHdGdDpSdDdLfQqLpEpRlIlNlVhYqYwNdEaAdTpGdNgKtYtVaPgRrAyIaLyVyDyLqEaPdGvTsMlDvSvVqRlSvGdPdFsGhQpIhFhRpPpDpNsFyVqFyGrQnSdGdAqGpNlNdWqAcKcGcHqYpTnEsGnAvEvLgVlDvSvVnLvDvVsVvRcKvEsSvEvSvCsDpCdLyQqGaFyQeLyTeHaSeLqGrGgGhTgGgSlGrMnGvTlLnLnIlSvKvIvRcEvEvYcPvDp...
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYSIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSLTVPELTQQMFDSKNMMAACDPRHGRYLTVAAVFRGRMSMKEVDEQ...
3N2K_2_k12
1
-8
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6503
Q9ZMY2
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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QKIGILGAMREEITPILELFGVDFEEIPLGGNVFHKGVYHNKEIIVAYSKIGKVHSTLTTTSMILAFGVQKVLFSGVAGSLVKDLKINDLLVATQLVQHDVDLSAFDHPLGFIPESAIFIETSGSLNALAKKIANEQHIALKEGVIASGDQFVHSKERKEFLVSEFKASAVEMEGASVAFVCQKFGVPCCVLRSISDNADEKAGMSFDEFLEKSAHTSAKFLKSMVDEL
3NM6_3_k12
0
-4.2
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753
O50131
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7VNO_3_k12
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12787957
P0DOX7
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CN1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2
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6NFN_3_k12
1
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s726
P42556
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O=C(CN1Cc2ccc(Cl)cc2[C@H](C(=O)NC2=c3ccccc3=CNC2)C1)NC1CC1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFSGFRKMAFPSGKVEG...
7GLE_2_k12
1
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5997
P29274
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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8A2P_2_k12
1
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5327006
Q07412
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H]
O=C(O)[C@@H](O)COP(=O)(O)O
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2VFE_1_k12
2
-5.9
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753
P29476
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKD...
6PN3_1_k12
0
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4KD7_1_k12
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10900194
P84751
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6C5K_2_k12
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444205
Q9I194
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IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQIVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQV...
6SMA_1_k12
0
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s14
Q9L6V3
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5ZCO_6_k12
2
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753
P00734
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6PFQ_1_k12
0
-3.1
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8117
P16009
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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1U0Z_2_k12
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s655
P00396
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2ZXW_2_k12
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4468930
Q9Y5Y6
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6N4T_4_k12
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753
P23687
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4BCB_1_k12
0
-3.6
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753
P18031
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SADGLLASARAIKSKGPAPVHLWNPPFNGDIDMRIARDGTWFYQGTPINRPAMVRLFSSILKREEDRFYLVTPVEKVGIRVDDAPFVAVDVEVAGQGRKQVLTFTTHVGDSAVAGEGNPIRMAQDPATGEPAPYVHVRAGLEALIDRKSFYRLMDLGEIEDGWFGLWSSGSFFPLMTVEELER
2RE3_1_k12
0
-2.7
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s670
P09958
[CH1][=CH1][CH0][Branch1][C][FH0][=CH1][CH0][Branch1][Branch2][C@H1][Branch1][Ring1][OH0][H][OH0][H][=CH0][Ring1][N][NH0][Branch1][C][H][H]
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3T78_1_k12
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s639
P76143
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3GLC_1_k12
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135393509
O95180
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6MWD_1_k12
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3SV2_2_k12
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s701
P21589
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7QGL_2_k12
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s1044
P02699
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2X72_10_k12
0
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51098268
P9WFX9
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6U6C_7_k12
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90655273
A0A0J6G7P5
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OS(O)(O)CCN1CCOCC1
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5PYL_1_k12
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176
P01715
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4AJ0_1_k12
0
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54294271
P00396
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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7B0R_4_k12
2
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7853
Q96AP4
[CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH2]
C=CCN
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6EI1_1_k12
0
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753
P95867
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdQpAfHdEdIdVdIfPpSpYvSpKpWvFdNdLlEpKdIdHdSpIvEvVcQvSqLcPvEvFlFpTpNpRpIdPvScKrThPpEvVnYvMsRvYlRlNvFvMqVlNvSvYqRrLrNpPlNlEdYaFdSdVlTvTvAsRcRvNpVhSpGdDdAsAvAvLsFvRsLsHvKvFvLcTvKvWrGrLsIhNnYvQvVvDdSdKd
PQAHEIVIPSYSKWFNLEKIHSIEVQSLPEFFTNRIPSKTPEVYMRYRNFMVNSYRLNPNEYFSVTTARRNVSGDAAALFRLHKFLTKWGLINYQVDSK
6L9J_1_k12
0
-2.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,1,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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753
P95673
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdHvHlHvMlYlElTvFqMvKvRvAfIlEvLqAqKvKqGqLfGlRfVqNaPpNpPaPrVkGkAkVfVkVaKdDpGsRrItIqAfEiGfFiHaPrYhFhGpGdPdHhAgElRvMrAgIlEvSvAnRvKvKvGvEdDqLrRaGqAiTeLmIeVmTaLeEqPwCaDcHdHdGdKvThPhPtCsTlDvLvIcIlEvSsGnIhKaTeVyVeIyGqTaRyDdPpNaPvVnSsGdNdGsVvEvKvFnRvNvHsGnIhEhVyIhEyGnVrLvEnEvEvVsKcKvLsCgEvFlFnIvTcYcVrTvKvKvRfPaFaVeAeLeKeYaAeSa...
HHHHMYETFMKRAIELAKKGLGRVNPNPPVGAVVVKDGRIIAEGFHPYFGGPHAERMAIESARKKGEDLRGATLIVTLEPCDHHGKTPPCTDLIIESGIKTVVIGTRDPNPVSGNGVEKFRNHGIEVIEGVLEEEVKKLCEFFITYVTKKRPFVALKYASTLDGKIADHRGDSKWITDKLRFKVHEMRNIYSAVLVGAGTVLKDNPQLTCRLKEGRNPVRVILDRKGVLSGKVFRVFEENARVIVFTESEEAEYPPHVEKALSDCSVESILRNLYERDIDSVLVEGGSKVFSEFLDHADVVFGFYSTKIFGKGLDVFSGY...
2HXV_1_k12
0
-3
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753
Q07889
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdWdEkLaTkIeLkHeTaNeDaVlHaSqRlLqEdQwTdSaElDlSlSfKhCdVdDpAlSlRwCtMfGfGhVlAlRlLvFlTlKvVlQvQvIvRvRvApEdPqNfVyLaLyLeDyAaGeDnQpYaQfGfTdIlWcFcTvVpYlKlGqAlEvVvAqHvFsMcNvAvLsRpYhDaAeMyAeLyGeNlHrEcFcDqNvGeVpEvGsLnIvEpPnLpLlKvErAhKpFhPaIyLaSaAqNfIkSdAfSdGdPpLvAnSvQvIcSpGpLsYhLyPqYwKdVwLdPdVtGpDpEaViVeGiIeVgGeYhTySaKqEcTsPlFqLfSh...
PWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANISASGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADINKWRIKLDDYSTQELGKTIVY...
7PBA_2_k12
0
-3.4
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P11309
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Q7KYR7
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6MGK_4_k12
0
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s30
P78540
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7KPQ_1_k12
1
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